5-(cyclopropylmethoxy)-2-methyl-1H-pyrazol-2-ium-3-amine;2,2,2-trifluoroacetate

C10H14F3N3O3 — CID 156696185

IUPAC5-(cyclopropylmethoxy)-2-methyl-1H-pyrazol-2-ium-3-amine;2,2,2-trifluoroacetate
SMILESC[n+]1[nH]c(OCC2CC2)cc1N.O=C([O-])C(F)(F)F
InChIInChI=1S/C8H13N3O.C2HF3O2/c1-11-7(9)4-8(10-11)12-5-6-2-3-6;3-2(4,5)1(6)7/h4,6H,2-3,5H2,1H3,(H2,9,10);(H,6,7)
InChIKeySIWUMPBDEVVART-UHFFFAOYSA-N
MW281.23 g/mol
LogP-0.49
Rot. Bonds3

About 5-(cyclopropylmethoxy)-2-methyl-1H-pyrazol-2-ium-3-amine;2,2,2-trifluoroacetate

5-(cyclopropylmethoxy)-2-methyl-1H-pyrazol-2-ium-3-amine;2,2,2-trifluoroacetate (PubChem CID 156696185) has the molecular formula C10H14F3N3O3 and a molecular weight of 281.23 g/mol. Its IUPAC name is 5-(cyclopropylmethoxy)-2-methyl-1H-pyrazol-2-ium-3-amine;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name5-(cyclopropylmethoxy)-2-methyl-1H-pyrazol-2-ium-3-amine;2,2,2-trifluoroacetate
PubChem CID156696185
Molecular FormulaC10H14F3N3O3
Molecular Weight281.23 g/mol
Exact Mass281.10
IUPAC Name5-(cyclopropylmethoxy)-2-methyl-1H-pyrazol-2-ium-3-amine;2,2,2-trifluoroacetate
SMILESC[n+]1[nH]c(OCC2CC2)cc1N.O=C([O-])C(F)(F)F
InChIInChI=1S/C8H13N3O.C2HF3O2/c1-11-7(9)4-8(10-11)12-5-6-2-3-6;3-2(4,5)1(6)7/h4,6H,2-3,5H2,1H3,(H2,9,10);(H,6,7)
InChIKeySIWUMPBDEVVART-UHFFFAOYSA-N
XLogP-0.49
TPSA95.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.23
LogP ≤ 5-0.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(cyclopropylmethoxy)-2-methyl-1H-pyrazol-2-ium-3-amine;2,2,2-trifluoroacetate?
The IUPAC name of 5-(cyclopropylmethoxy)-2-methyl-1H-pyrazol-2-ium-3-amine;2,2,2-trifluoroacetate (CID 156696185) is 5-(cyclopropylmethoxy)-2-methyl-1H-pyrazol-2-ium-3-amine;2,2,2-trifluoroacetate.
What is the SMILES notation for 5-(cyclopropylmethoxy)-2-methyl-1H-pyrazol-2-ium-3-amine;2,2,2-trifluoroacetate?
The canonical SMILES for 5-(cyclopropylmethoxy)-2-methyl-1H-pyrazol-2-ium-3-amine;2,2,2-trifluoroacetate is C[n+]1[nH]c(OCC2CC2)cc1N.O=C([O-])C(F)(F)F.
What is the InChIKey of 5-(cyclopropylmethoxy)-2-methyl-1H-pyrazol-2-ium-3-amine;2,2,2-trifluoroacetate?
The InChIKey is SIWUMPBDEVVART-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O.C2HF3O2/c1-11-7(9)4-8(10-11)12-5-6-2-3-6;3-2(4,5)1(6)7/h4,6H,2-3,5H2,1H3,(H2,9,10);(H,6,7).
What are the key properties of 5-(cyclopropylmethoxy)-2-methyl-1H-pyrazol-2-ium-3-amine;2,2,2-trifluoroacetate?
5-(cyclopropylmethoxy)-2-methyl-1H-pyrazol-2-ium-3-amine;2,2,2-trifluoroacetate has a molecular weight of 281.23 g/mol, XLogP of -0.49, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(cyclopropylmethoxy)-2-methyl-1H-pyrazol-2-ium-3-amine;2,2,2-trifluoroacetate is sourced from PubChem (CID 156696185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).